Vibrational Frequencies calculated at QCISD(T)/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3456 |
3296 |
|
|
|
|
2 |
A' |
3155 |
3009 |
|
|
|
|
3 |
A' |
3053 |
2911 |
|
|
|
|
4 |
A' |
1671 |
1593 |
|
|
|
|
5 |
A' |
1481 |
1412 |
|
|
|
|
6 |
A' |
1377 |
1313 |
|
|
|
|
7 |
A' |
1069 |
1019 |
|
|
|
|
8 |
A" |
1153 |
1100 |
|
|
|
|
9 |
A" |
1073 |
1023 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8742.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8337.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.